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122835-46-5 | 3-Thiophenecarbonitrile, 5-acetyl-2-hydroxy-4-phenyl-
CAS No: 122835-46-5 Catalog No: AG000JK8 MDL No:
Product Description
Catalog Number:
AG000JK8
Chemical Name:
3-Thiophenecarbonitrile, 5-acetyl-2-hydroxy-4-phenyl-
CAS Number:
122835-46-5
Molecular Formula:
C13H9NO2S
Molecular Weight:
243.2811
IUPAC Name:
5-acetyl-2-hydroxy-4-phenylthiophene-3-carbonitrile
InChI:
InChI=1S/C13H9NO2S/c1-8(15)12-11(9-5-3-2-4-6-9)10(7-14)13(16)17-12/h2-6,16H,1H3
InChI Key:
CYRZMLVCBDPTTQ-UHFFFAOYSA-N
SMILES:
N#Cc1c(O)sc(c1c1ccccc1)C(=O)C
Properties
Complexity:
343
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
243.035g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
243.28g/mol
Monoisotopic Mass:
243.035g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
89.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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